(4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one

C22H30N2O4 — CID 11946747

IUPAC(4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](C(=O)N3CCC[C@H]4CCCC[C@@H]43)CC2=O)c(OC)c1
InChIInChI=1S/C22H30N2O4/c1-27-17-9-10-19(20(13-17)28-2)24-14-16(12-21(24)25)22(26)23-11-5-7-15-6-3-4-8-18(15)23/h9-10,13,15-16,18H,3-8,11-12,14H2,1-2H3/t15-,16+,18+/m1/s1
InChIKeyGASJYRMVQPDDAU-RYRKJORJSA-N
MW386.49 g/mol
LogP3.24
Rot. Bonds4

About (4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one

(4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one (PubChem CID 11946747) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
PubChem CID11946747
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](C(=O)N3CCC[C@H]4CCCC[C@@H]43)CC2=O)c(OC)c1
InChIInChI=1S/C22H30N2O4/c1-27-17-9-10-19(20(13-17)28-2)24-14-16(12-21(24)25)22(26)23-11-5-7-15-6-3-4-8-18(15)23/h9-10,13,15-16,18H,3-8,11-12,14H2,1-2H3/t15-,16+,18+/m1/s1
InChIKeyGASJYRMVQPDDAU-RYRKJORJSA-N
XLogP3.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one with MolForge

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Related Compounds

(4S)-1-(2,4-dimethoxyphenyl)-4-[(2R)-2-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351509
(4R)-1-(2,4-dimethoxyphenyl)-4-[(2R)-2-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351505
4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 146032436
(4R)-1-(2,4-dimethoxyphenyl)-4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351549
1-(2,4-dimethoxyphenyl)-4-(2,3-dimethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 120572209
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 119409348
1-(5-chloro-2,4-dimethoxyphenyl)-4-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 42907667
(4R)-1-(2,4-dimethoxyphenyl)-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 39312119
1-(4-methoxyphenyl)-4-(6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)pyrrolidin-2-one
CID 51125887
(3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 100906200
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 110876784
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 113188501

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one (CID 11946747) is (4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one is COc1ccc(N2C[C@@H](C(=O)N3CCC[C@H]4CCCC[C@@H]43)CC2=O)c(OC)c1.
What is the InChIKey of (4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one?
The InChIKey is GASJYRMVQPDDAU-RYRKJORJSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-27-17-9-10-19(20(13-17)28-2)24-14-16(12-21(24)25)22(26)23-11-5-7-15-6-3-4-8-18(15)23/h9-10,13,15-16,18H,3-8,11-12,14H2,1-2H3/t15-,16+,18+/m1/s1.
What are the key properties of (4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one?
(4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one has a molecular weight of 386.49 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 11946747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).